F. Alary

发表

Towards integrated multi-sensor platform using dual electrochemical and optical detection for on-site pollutant detection in water.

I. Séguy, P. Temple-Boyer, J. Heully, 2019, Biosensors & bioelectronics.

What Can We Do With an Effective Group Potential

J. Heully, R. Poteau, F. Bessac, 2006 .

Synthesis of benzothiadiazole-based molecules via direct arylation: an eco-friendly way of obtaining small semi-conducting organic molecules

D. Borgne, B. Heinrich, B. Donnio, 2016 .

Photophysical and electrochemical properties of polypyridine imine ruthenium(II) complexes: a comparative experimental and theoretical study

Emilie Lebon, P. Sutra, A. Igau, 2012 .

Chain ordering of regioregular polythiophene films through blending with a nickel bisdithiolene complex

I. Séguy, J. Heully, F. Alary, 2014 .

Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry.

I. Dixon, J. Heully, Paul I. P. Elliott, 2018, Inorganic chemistry.

Phosphoryl group as a strong σ-donor anionic phosphine-type ligand: a combined experimental and theoretical study on long-lived room temperature luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ complex.

Emilie Lebon, P. Sutra, A. Igau, 2014, Inorganic chemistry.

The (N4C2)2- donor set as promising motif for bis(tridentate) iron(II) photoactive compounds.

I. Dixon, J. Heully, M. Boggio‐Pasqua, 2013, Inorganic chemistry.

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

I. Dixon, J. Heully, Isabelle M. Dixon, 2016, Journal of Molecular Modeling.

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study.

L. González, I. Dixon, J. Heully, 2017, Journal of chemical theory and computation.

Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?

I. Dixon, Emilie Lebon, P. Sutra, 2012, Chemical communications.

The effective group potential, a new method for the study of spectrum in large molecules: Tests and perspectives

J. Heully, R. Poteau, F. Alary, 2002 .

A study of the correlation effects upon the modelization of the double exchange phenomenon.

N. Guihéry, J. Heully, F. Alary, 2004, The Journal of chemical physics.

Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes.

I. Dixon, J. Heully, F. Alary, 2016, Inorganic chemistry.

Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).

J. Heully, M. Boggio‐Pasqua, F. Alary, 2009, The Journal of chemical physics.

Is the 3MLCT the only photoreactive state of polypyridyl complexes?

P. Vicendo, J. Heully, F. Alary, 2007, Inorganic chemistry.

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

I. Dixon, J. Heully, Isabelle M. Dixon, 2017, Molecules.

Not All 3MC States Are the Same: The Role of 3MCcis States in the Photochemical N∧N Ligand Release from [Ru(bpy)2(N∧N)]2+ Complexes

I. Dixon, S. Hardman, Isabelle M. Dixon, 2022, Inorganic chemistry.

Neutral d8 metal bis-dithiolene complexes: Synthesis, electronic properties and applications

Thanh‐Tuân Bui, F. Alary, K. M. Ching, 2010 .

DFT rationalization of the room-temperature luminescence properties of Ru(bpy)32+ and Ru(tpy)22+: 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations

I. Dixon, J. Heully, Isabelle M. Dixon, 2018, Theoretical Chemistry Accounts.

Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory.

I. Dixon, J. Heully, F. Alary, 2010, Dalton transactions.

Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states

I. Dixon, J. Heully, Isabelle M. Dixon, 2020, Coordination Chemistry Reviews.

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT.

I. Dixon, J. Heully, Isabelle M. Dixon, 2015, Inorganic chemistry.

Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

A. Scemama, M. Caffarel, J. Heully, 2010 .

Theoretical investigation of phosphinidene oxide polypyridine ruthenium(II) complexes: toward the design of a new class of photochromic compounds.

P. Sutra, A. Igau, J. Heully, 2013, The journal of physical chemistry. A.

Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study.

J. Heully, L. Farouil, F. Alary, 2018, The journal of physical chemistry. A.

Investigation of a sterically hindered Pt(II) complex to avoid aggregation-induced quenching: Applications in deep red electroluminescent and electrical switching devices

M. Lopes, F. Alary, I. Sasaki, 2017 .

Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(ii) tris(bidentate) complexes.

I. Dixon, J. Heully, Paul I. P. Elliott, 2017, Physical chemistry chemical physics : PCCP.

Theoretical Study of the Full Photosolvolysis Mechanism of [Ru(bpy)3]2+: Providing a General Mechanistic Roadmap for the Photochemistry of [Ru(N^N)3]2+-Type Complexes toward Both Cis and Trans Photoproducts.

I. Dixon, J. Heully, Isabelle M. Dixon, 2020, Inorganic chemistry.

Unravelling the Mechanism of Excited-State Interligand Energy Transfer and the Engineering of Dual Emission in [Ir(C∧N)2(N∧N)]+ Complexes.

A. Ranieri, I. Dixon, J. Heully, 2020, Inorganic chemistry.

Probing the photophysical capability of mono and bis(cyclometallated) Fe(ii) polypyridine complexes using inexpensive ground state DFT.

I. Dixon, J. Heully, Isabelle M. Dixon, 2014, Dalton transactions.

Pivotal Role of a Pentacoordinate (3)MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study.

I. Dixon, J. Heully, S. Bonnet, 2016, Inorganic chemistry.

On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods

I. Dixon, J. Heully, F. Alary, 2020, Inorganics.

Theoretical characterization of the lowest triplet excited states of the tris-(1,4,5,8-tetraazaphenanthrene) ruthenium dication complex.

P. Vicendo, J. Heully, C. Marsden, 2008, Inorganic chemistry.

Molecular dynamics study of the dissociation of an antigen-antibody complex in solution

J. Durup, F. Alary, 1995 .

Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory.

I. Dixon, J. Heully, Isabelle M. Dixon, 2014, Inorganic chemistry.

Application of [Pt(II)(Tetra-Tert-Butylsalophen)] Complex within Organic Devices: Deep Red Emission, Bistable Light-Emitting Diodes and Operational Stability

Georges Zissis, Manuel Lopes, Isabelle Sasaki, 2016 .

Reversing the relative 3MLCT-3MC order in Fe(ii) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(ii) complexes.

I. Dixon, J. Heully, M. Boggio‐Pasqua, 2015, Dalton transactions.

Synthesis, X-ray crystal structures, optical properties and modelling data of neutral bis(1,2-dithiolene) nickel complexes of the “non-cyclic SR” family

C. Duhayon, Thanh‐Tuân Bui, F. Alary, 2012 .

Effective Group Potentials. 1. Method

Jean-Pierre Daudey, Romuald Poteau, Fabienne Alary, 2001 .

Effective Group Potentials. 2. Extraction and Transferability for Chemical Groups Involved in Covalent or Donor-Acceptor Bonds

J. Heully, R. Poteau, J. Daudey, 2001 .

Modeling C5H5 with atoms or effective group potential in lanthanide complexes: Isolobality not the determining factor

O. Eisenstein, R. Poteau, L. Maron, 2002 .

Effective group potentials: a powerful tool for hybrid QM/MM methods?

J. Heully, R. Poteau, J. Daudey, 2003 .